1-(3-methylbutyl)benzimidazole-5-carbonitrile

C13H15N3 — CID 142258213

IUPAC1-(3-methylbutyl)benzimidazole-5-carbonitrile
SMILESCC(C)CCn1cnc2cc(C#N)ccc21
InChIInChI=1S/C13H15N3/c1-10(2)5-6-16-9-15-12-7-11(8-14)3-4-13(12)16/h3-4,7,9-10H,5-6H2,1-2H3
InChIKeyRUCXHKVAVPWMIU-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.95
Rot. Bonds3

About 1-(3-methylbutyl)benzimidazole-5-carbonitrile

1-(3-methylbutyl)benzimidazole-5-carbonitrile (PubChem CID 142258213) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-(3-methylbutyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-(3-methylbutyl)benzimidazole-5-carbonitrile
PubChem CID142258213
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name1-(3-methylbutyl)benzimidazole-5-carbonitrile
SMILESCC(C)CCn1cnc2cc(C#N)ccc21
InChIInChI=1S/C13H15N3/c1-10(2)5-6-16-9-15-12-7-11(8-14)3-4-13(12)16/h3-4,7,9-10H,5-6H2,1-2H3
InChIKeyRUCXHKVAVPWMIU-UHFFFAOYSA-N
XLogP2.95
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethylbenzimidazole-5-carbonitrile;1-methylbenzimidazole-5-carbonitrile
CID 67607206
1-prop-2-ynylbenzimidazole-5-carbonitrile
CID 134298627
methyl 2-(5-cyanobenzimidazol-1-yl)acetate
CID 10798711
2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carbonitrile
CID 68764810
4-(5-aminobenzimidazol-1-yl)butan-2-ol
CID 64912560
3-(3-chloropropyl)benzimidazole-5-carbonitrile
CID 118386855
3-formyl-1-(3-methylbutyl)indole-5-carbonitrile
CID 156780220
1-(7-methyloctyl)benzimidazol-5-amine
CID 107818163
1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]benzimidazole-5-carbonitrile
CID 57176462
2-amino-3-(3-methylbutyl)benzimidazole-5-carbonitrile
CID 104714701
3-(5-methylbenzimidazol-1-yl)propanenitrile
CID 45078513
3-(4-hydroxybutyl)benzimidazole-5-carbonitrile
CID 58655947

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)benzimidazole-5-carbonitrile?
The IUPAC name of 1-(3-methylbutyl)benzimidazole-5-carbonitrile (CID 142258213) is 1-(3-methylbutyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-(3-methylbutyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 1-(3-methylbutyl)benzimidazole-5-carbonitrile is CC(C)CCn1cnc2cc(C#N)ccc21.
What is the InChIKey of 1-(3-methylbutyl)benzimidazole-5-carbonitrile?
The InChIKey is RUCXHKVAVPWMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3/c1-10(2)5-6-16-9-15-12-7-11(8-14)3-4-13(12)16/h3-4,7,9-10H,5-6H2,1-2H3.
What are the key properties of 1-(3-methylbutyl)benzimidazole-5-carbonitrile?
1-(3-methylbutyl)benzimidazole-5-carbonitrile has a molecular weight of 213.28 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 142258213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).